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ASINEX-ZINC00192490

 MMsINC code: MMs00089095
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(NC(=O)C)C
InChI:   InChI=1/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.33927  SlogP: 1.93317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229477  Sterimol/B1: 2.72889  Sterimol/B2: 4.73326  Sterimol/B3: 5.56757
  Sterimol/B4: 5.8276  Sterimol/L: 11.5203 
 
 Surface and Volume Properties
  Accessible surface: 476.244  Positive charged surface: 286.868  Negative charged surface: 186.615  Volume: 248.75
  Hydrophobic surface: 305.691  Hydrophilic surface: 170.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00089096
ASINEX-ZINC00192490